5-bromo-6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one

C8H7BrClF3N2O2 — CID 114583703

IUPAC5-bromo-6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1CCOCC(F)(F)F
InChIInChI=1S/C8H7BrClF3N2O2/c9-5-6(10)14-4-15(7(5)16)1-2-17-3-8(11,12)13/h4H,1-3H2
InChIKeyFGQLMXCAMDIPOX-UHFFFAOYSA-N
MW335.51 g/mol
LogP2.24
Rot. Bonds4

About 5-bromo-6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one

5-bromo-6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one (PubChem CID 114583703) has the molecular formula C8H7BrClF3N2O2 and a molecular weight of 335.51 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
PubChem CID114583703
Molecular FormulaC8H7BrClF3N2O2
Molecular Weight335.51 g/mol
Exact Mass333.93
IUPAC Name5-bromo-6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1CCOCC(F)(F)F
InChIInChI=1S/C8H7BrClF3N2O2/c9-5-6(10)14-4-15(7(5)16)1-2-17-3-8(11,12)13/h4H,1-3H2
InChIKeyFGQLMXCAMDIPOX-UHFFFAOYSA-N
XLogP2.24
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.51
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-Bromo-6-methyl-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
CID 66307927
5-Bromo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 66308926
5-Bromo-6-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 66310678
5-Bromo-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
CID 66311062
5-Bromo-6-chloro-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
CID 106705730
6-Chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 114582422
5,6-Dichloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 114583273
5-Bromo-6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 114583364
5-Bromo-6-chloro-3-(2,2-difluoroethyl)pyrimidin-4-one
CID 114583505
5-Bromo-6-chloro-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
CID 114583720
6-Chloro-5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 114584133
5-Bromo-3-(2-methoxyethyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 165478521

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one (CID 114583703) is 5-bromo-6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one is O=c1c(Br)c(Cl)ncn1CCOCC(F)(F)F.
What is the InChIKey of 5-bromo-6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
The InChIKey is FGQLMXCAMDIPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrClF3N2O2/c9-5-6(10)14-4-15(7(5)16)1-2-17-3-8(11,12)13/h4H,1-3H2.
What are the key properties of 5-bromo-6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
5-bromo-6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one has a molecular weight of 335.51 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one is sourced from PubChem (CID 114583703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).